Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

Journal Article · Sun Jul 07 00:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4811673· OSTI ID:22121605

Lisal, Martin ^[1]; Izak, Pavel ^[1]

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1. Institute of Chemical Process Fundamentals of the ASCR, v. v. i., 165 02 Prague 6-Suchdol (Czech Republic)

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

• OSTI ID: 22121605
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 1; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ADSORPTION
ANIONS
CATIONS
CHARGE EXCHANGE
CORRELATION FUNCTIONS
HEXANE
IMIDES
INTERFACES
ION PAIRS
LAYERS
MOLECULAR DYNAMICS METHOD
MOLTEN SALTS
POLARIZATION
SELF-DIFFUSION
SIMULATION
SULFONES
SURFACE TENSION
SURFACES
TEMPERATURE RANGE 0273-0400 K